N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

C22H20N4O3S2 — CID 1187961

IUPACN-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1cc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)no1
InChIInChI=1S/C22H20N4O3S2/c1-13-11-17(25-29-13)23-18(27)12-30-22-24-20-19(15-9-5-6-10-16(15)31-20)21(28)26(22)14-7-3-2-4-8-14/h2-4,7-8,11H,5-6,9-10,12H2,1H3,(H,23,25,27)
InChIKeyJZPLOMYRKVNWSV-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.35
Rot. Bonds5

About N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 1187961) has the molecular formula C22H20N4O3S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID1187961
Molecular FormulaC22H20N4O3S2
Molecular Weight452.56 g/mol
Exact Mass452.10
IUPAC NameN-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1cc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)no1
InChIInChI=1S/C22H20N4O3S2/c1-13-11-17(25-29-13)23-18(27)12-30-22-24-20-19(15-9-5-6-10-16(15)31-20)21(28)26(22)14-7-3-2-4-8-14/h2-4,7-8,11H,5-6,9-10,12H2,1H3,(H,23,25,27)
InChIKeyJZPLOMYRKVNWSV-UHFFFAOYSA-N
XLogP4.35
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 1187961) is N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is Cc1cc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)no1.
What is the InChIKey of N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is JZPLOMYRKVNWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S2/c1-13-11-17(25-29-13)23-18(27)12-30-22-24-20-19(15-9-5-6-10-16(15)31-20)21(28)26(22)14-7-3-2-4-8-14/h2-4,7-8,11H,5-6,9-10,12H2,1H3,(H,23,25,27).
What are the key properties of N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 452.56 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 1187961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).